All Stories

  1. Theoretical insights into surface-phase transition and ion competition during alkali ion intercalation on the Cu4Se4 nanosheet

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  2. Possibilities of Controlling the Quantum States of Hole Qubits in an Ultrathin Germanium Layer Using a Magnetic Substrate: Results from ab Initio Calculations

    Article • Nanomaterials, December 2023, MDPI AG

    Dr. Yang-Xin Yu

  3. Density functional theory investigation on fast storage of sodium and potassium in Ni2TeO6 as a novel promising cathode material

    Article • Materials Today Energy, October 2023, Elsevier

    Dr. Yang-Xin Yu

  4. Sodium/Potassium Intercalation on the Cu4S4 Nanosheet Accompanied by a Surface Phase Transition and Their Competition with Protons

    Article • ACS Applied Energy Materials, September 2023, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  5. Efficient electrocatalysts refined from metal-dimer-anchored PC6 monolayers for NO reduction to ammonia

    Article • International Journal of Hydrogen Energy, February 2023, Elsevier

    Dr. Yang-Xin Yu

  6. Highly Dispersive Palladium Loading on ZnO by Galvanic Replacements with Improved Methane Sensing Performance

    Article • Chemosensors, August 2022, MDPI AG

    Dr. Yang-Xin Yu

  7. Multi-level Descriptor Construction for Screening Eligible Single-Atom-Embedded Ternary B3C2P3 Monolayers as Nitrogen Fixation Catalysts

    Article • The Journal of Physical Chemistry C, July 2022, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  8. How Do Oxygen Vacancies Influence the Catalytic Performance of Two‐Dimensional Nb2O5 in Lithium‐ and Sodium‐Oxygen Batteries?

    Article • ChemSusChem, November 2021, Wiley

    Dr. Yang-Xin Yu

  9. Comparison of CP-PC-SAFT and PC-SAFT with k12 = 0 and PPR78 in Predicting Binary Systems of Hydrocarbons with Squalane, n-dodecylbenzene, cis-decalin, Tetralin, and Naphthalene at High Pressures

    Article • Industrial & Engineering Chemistry Research, October 2021, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  10. Electric-Field Controllable Metal-free Materials as Efficient Electrocatalysts for Nitrogen Fixation

    Article • The Journal of Physical Chemistry C, October 2021, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  11. Theoretical Exploration of Electrochemical Nitrate Reduction Reaction Activities on Transition-Metal-Doped h-BP

    Article • The Journal of Physical Chemistry Letters, April 2021, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  12. High storage capacity and small volume change of potassium-intercalation into novel vanadium oxychalcogenide monolayers V2S2O, V2Se2O and V2Te2O: An ab initio DFT investigation

    Article • Applied Surface Science, April 2021, Elsevier

    Dr. Yang-Xin Yu

  13. Single Nb or W Atom-Embedded BP Monolayers as Highly Selective and Stable Electrocatalysts for Nitrogen Fixation with Low-Onset Potentials

    Article • ACS Applied Materials & Interfaces, February 2021, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  14. Toward Large-Capacity and High-Stability Lithium Storages via Constructing Quinone–2D-MnO2-Pillared Structures

    Article • The Journal of Physical Chemistry C, February 2021, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  15. Enhanced catalytic performance of pillared δ-MnO2 with enlarged layer spaces for lithium– and sodium–oxygen batteries: a theoretical investigation

    Article • Nanoscale, January 2021, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  16. Highly selective electroreduction of nitrate to ammonia on a Ru-doped tetragonal Co2P monolayer with low-limiting overpotential

    Article • Catalysis Science & Technology, January 2021, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  17. Highly stable Mo-doped Fe2P and Fe3P monolayers as low-onset-potential electrocatalysts for nitrogen fixation

    Article • Catalysis Science & Technology, January 2021, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  18. Singlet oxygen vs. triplet oxygen: functions of 2D-MoO3 catalysts in conquering catastrophic parasitic-reactions in lithium– and sodium–oxygen batteries

    Article • Journal of Materials Chemistry A, January 2021, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  19. A Theoretical Analysis on the Oxidation and Water Dissociation Resistance on Group‐IV Phosphide Monolayers

    Article • ChemPhysChem, November 2020, Wiley

    Dr. Yang-Xin Yu

  20. Theoretical Exploration of Single-Layer Tl2O as a Catalyst in Lithium–Oxygen Battery Cathodes

    Article • The Journal of Physical Chemistry C, March 2020, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  21. Stabilities of group-III phosphide (MP, M = B, Al, Ga and In) monolayers in oxygen and water environments

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  22. Effect of Defects and Solvents on Silicene Cathode of Nonaqueous Lithium–Oxygen Batteries: A Theoretical Investigation

    Article • The Journal of Physical Chemistry C, December 2018, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  23. Excellent Infrared Nonlinear Optical Crystals BaMO(IO3)5 (M = V, Ta) Predicted by First Principle Calculations

    Article • Materials, September 2018, MDPI AG

    Dr. Yang-Xin Yu

  24. Adsorptive removal of Cr3+, Cu2+ and Ni2+ ions by magnetic Fe3O4@alkali-treated coal fly ash

    Article • January 2018, Elsevier

    Dr. Yang-Xin Yu

  25. N 2 O adsorption and decomposition over ZnO(0001) doped graphene: Density functional theory calculations

    Article • Applied Surface Science, October 2017, Elsevier

    Dr. Yang-Xin Yu

  26. Possibility of bare and functionalized niobium carbide MXenes for electrode materials of supercapacitors and field emitters

    Article • Materials & Design, September 2017, Elsevier

    Dr. Yang-Xin Yu

  27. Efficient and Reversible Electron Doping of Semiconductor-Enriched Single-Walled Carbon Nanotubes by Using Decamethylcobaltocene

    Article • Scientific Reports, July 2017, Springer Science + Business Media

    Dr. Yang-Xin Yu

  28. Molecular dynamics simulations of stability at the early stages of silica materials preparation

    Article • Journal of Molecular Structure, June 2017, Elsevier

    Dr. Yang-Xin Yu

  29. Determination of Solubility of Sodium Salts in Aqueous Surfactant and STPP Solutions Using an Ion Selective Electrode

    Article • Journal of Chemical & Engineering Data, June 2016, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  30. Prediction of Mobility, Enhanced Storage Capacity, and Volume Change during Sodiation on Interlayer-Expanded Functionalized Ti3C2 MXene Anode Materials for Sodium-Ion Batteries

    Article • The Journal of Physical Chemistry C, March 2016, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  31. Measurements of the Viscosity and Thermal Conductivity of a Gas at Definitive Thermodynamic States

    Article • Acta Physico-Chimica Sinica, January 2016, Acta Physico-Chimica Sinica & University Chemistry Editorial Office, Peking University

    Dr. Yang-Xin Yu

  32. Adsorption and substitution effects of Mg on the growth of calcium sulfate hemihydrate: An ab initio DFT study

    Article • Applied Surface Science, December 2015, Elsevier

    Dr. Yang-Xin Yu

  33. N2O + CO reaction over Si- and Se-doped graphenes: An ab initio DFT study

    Article • Applied Surface Science, December 2015, Elsevier

    Dr. Yang-Xin Yu

  34. Density functional theory study on ion adsorption and electroosmotic flow in a membrane with charged cylindrical pores

    Article • Molecular Physics, September 2015, Taylor & Francis

    Dr. Yang-Xin Yu

  35. Influence of structure on the morphology of CaSO4·nH2O (n = 0, 0·5, 2): A molecular simulation study

    Article • Materials Research Innovations, May 2015, Taylor & Francis

    Dr. Yang-Xin Yu

  36. Work Functions of Pristine and Heteroatom-Doped Graphenes under Different External Electric Fields: An ab Initio DFT Study

    Article • The Journal of Physical Chemistry C, November 2014, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  37. Binding Energy and Work Function of Organic Electrode Materials Phenanthraquinone, Pyromellitic Dianhydride and Their Derivatives Adsorbed on Graphene

    Article • ACS Applied Materials & Interfaces, September 2014, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  38. DFT study on the atomic-scale nucleation path of graphene growth on the Cu(111) surface

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  39. A dispersion-corrected DFT study on adsorption of battery active materials anthraquinone and its derivatives on monolayer graphene and h-BN

    Article • Journal of Materials Chemistry A, January 2014, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  40. An important atomic process in the CVD growth of graphene: Sinking and up-floating of carbon atom on copper surface

    Article • Applied Surface Science, November 2013, Elsevier

    Dr. Yang-Xin Yu

  41. The over-step coalescence of carbon atoms on copper surface in the CVD growth of graphene: density functional calculations

    Article • AIP Advances, May 2013, American Institute of Physics

    Dr. Yang-Xin Yu

  42. Molecular simulation of MCM-41: Structural properties and adsorption of CO2, N2 and flue gas

    Article • Chemical Engineering Journal, March 2013, Elsevier

    Dr. Yang-Xin Yu

  43. Interaction of Human Synovial Phospholipase A2 with Mixed Lipid Bilayers: A Coarse-Grain and All-Atom Molecular Dynamics Simulation Study

    Article • Biochemistry, February 2013, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  44. Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium-ion batteries?

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  45. Graphenylene: a promising anode material for lithium-ion batteries with high mobility and storage

    Article • Journal of Materials Chemistry A, January 2013, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  46. Adsorption of carbon monoxide on Ag(I)-ZSM-5 zeolite: An ab initio density functional theory study

    Article • Applied Surface Science, October 2012, Elsevier

    Dr. Yang-Xin Yu

  47. Vapor-liquid equilibrium properties for confined binary mixtures involving CO2, CH4, and N2 from Gibbs ensemble Monte Carlo simulations

    Article • Science China Chemistry, August 2012, Springer Science + Business Media

    Dr. Yang-Xin Yu

  48. An Equation of State for the Isotropic–Nematic Phase Transition of Semiflexible Polymers

    Article • Industrial & Engineering Chemistry Research, April 2011, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  49. Effect of electrolyte concentration on DNA A–B conformational transition: An unrestrained molecular dynamics simulation study

    Article • Chinese Physics B, August 2010, Institute of Physics Publishing

    Dr. Yang-Xin Yu

  50. Shift of the azeotropic point of binary Lennard–Jones mixtures confined in a slit-like pore

    Article • Fluid Phase Equilibria, May 2010, Elsevier

    Dr. Yang-Xin Yu

  51. Structural and Kinetic Properties of α-Tocopherol in Phospholipid Bilayers, a Molecular Dynamics Simulation Study

    Article • The Journal of Physical Chemistry B, November 2009, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  52. Ion distributions, exclusion coefficients, and separation factors of electrolytes in a charged cylindrical nanopore: A partially perturbative density functional theory study

    Article • The Journal of Chemical Physics, October 2009, American Institute of Physics

    Dr. Yang-Xin Yu

  53. A novel weighted density functional theory for adsorption, fluid-solid interfacial tension, and disjoining properties of simple liquid films on planar solid surfaces

    Article • The Journal of Chemical Physics, July 2009, American Institute of Physics

    Dr. Yang-Xin Yu

  54. High-order virial coefficients and equation of state for hard sphere and hard disk systems

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  55. A Density Functional Theory for Lennard-Jones Fluids in Cylindrical Pores and Its Applications to Adsorption of Nitrogen on MCM-41 Materials

    Article • Langmuir, October 2008, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  56. Density functional study on the structural and thermodynamic properties of aqueous DNA-electrolyte solution in the framework of cell model

    Article • The Journal of Chemical Physics, May 2008, American Institute of Physics

    Dr. Yang-Xin Yu

  57. Thermodynamic and structural properties of mixed colloids represented by a hard-core two-Yukawa mixture model fluid: Monte Carlo simulations and an analytical theory

    Article • The Journal of Chemical Physics, January 2008, American Institute of Physics

    Dr. Yang-Xin Yu

  58. Development of Surfactants and Builders in Detergent Formulations

    Article • Chinese Journal of Chemical Engineering, January 2008, Elsevier

    Dr. Yang-Xin Yu

  59. Mutual diffusion coefficients of concentrated 1:1 electrolyte from the modified mean spherical approximation

    Article • Fluid Phase Equilibria, August 2007, Elsevier

    Dr. Yang-Xin Yu

  60. Measurement of Activity Coefficient at Infinite Dilution of Hydrocarbons in Sulfolane Using Gas−Liquid Chromatography

    Article • Journal of Chemical & Engineering Data, June 2007, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  61. Preferential interaction between DNA and small ions in mixed-size counterion systems: Monte Carlo simulation and density functional study

    Article • The Journal of Chemical Physics, April 2007, American Institute of Physics

    Dr. Yang-Xin Yu

  62. A density functional study of nitrogen adsorption in single-wall carbon nanotubes

    Article • Nanotechnology, January 2007, Institute of Physics Publishing

    Dr. Yang-Xin Yu

  63. A molecular-thermodynamic model for the interactions between globular proteins in aqueous solutions: Applications to bovine serum albumin (BSA), lysozyme, α-chymotrypsin, and immuno-gamma-globulins (IgG) solutions

    Article • Journal of Colloid and Interface Science, December 2006, Elsevier

    Dr. Yang-Xin Yu

  64. Theoretical calculation on the membrane potential of charged porous membranes in 1-1, 1-2, 2-1 and 2-2 electrolyte solutions

    Article • Journal of Membrane Science, November 2006, Elsevier

    Dr. Yang-Xin Yu

  65. Density Functional Theory Study on the Structure and Capillary Phase Transition of a Polymer Melt in a Slitlike Pore:  Effect of Attraction

    Article • The Journal of Physical Chemistry B, July 2006, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  66. Non-equilibrium Molecular Dynamics Simulation on Pure Gas Permeability Through Carbon Membranes

    Article • Chinese Journal of Chemical Engineering, April 2006, Elsevier

    Dr. Yang-Xin Yu

  67. Grand canonical Monte Carlo and non-equilibrium molecular dynamics simulation study on the selective adsorption and fluxes of oxygen/nitrogen gas mixtures through carbon membranes

    Article • Journal of Membrane Science, March 2006, Elsevier

    Dr. Yang-Xin Yu

  68. Structure and Adsorption of A Hard-Core Multi-Yukawa Fluid Confined in A Slitlike Pore:  Grand Canonical Monte Carlo Simulation and Density Functional Study

    Article • The Journal of Physical Chemistry, January 2006, American Chemical Society (ACS)

    Professor Fengqi You, Dr. Yang-Xin Yu

  69. Density-functional theory and Monte Carlo simulation study on the electric double layer around DNA in mixed-size counterion systems

    Article • The Journal of Chemical Physics, December 2005, American Institute of Physics

    Dr. Yang-Xin Yu

  70. Structural and hydrogen bond analysis for supercritical ethanol: A molecular simulation study

    Article • The Journal of Supercritical Fluids, December 2005, Elsevier

    Dr. Yang-Xin Yu

  71. Structures and adsorption of binary hard-core Yukawa mixtures in a slitlike pore: Grand canonical Monte Carlo simulation and density-functional study

    Article • The Journal of Chemical Physics, September 2005, American Institute of Physics

    Professor Fengqi You, Dr. Yang-Xin Yu

  72. Dielectric Constant and Density Dependence of the Structure of Supercritical Carbon Dioxide Using a New Modified Empirical Potential Model:  A Monte Carlo Simulation Study

    Article • The Journal of Physical Chemistry B, June 2005, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  73. Structure of Inhomogeneous Attractive and Repulsive Hard-Core Yukawa Fluid:  Grand Canonical Monte Carlo Simulation and Density Functional Theory Study

    Article • The Journal of Physical Chemistry, March 2005, American Chemical Society (ACS)

    Professor Fengqi You, Dr. Yang-Xin Yu

  74. Self-diffusion coefficients of ions in primitive model electrolyte solutions by smart Brownian dynamics simulation

    Article • Fluid Phase Equilibria, February 2005, Elsevier

    Dr. Yang-Xin Yu

  75. Prediction of collective diffusion coefficient of bovine serum albumin in aqueous electrolyte solution with hard-core two-Yukawa potential

    Article • Physical Chemistry Chemical Physics, January 2005, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  76. Density functional study on the structures and thermodynamic properties of small ions around polyanionic DNA

    Article • Physical Review E, July 2004, American Physical Society (APS)

    Dr. Yang-Xin Yu

  77. Structures and correlation functions of multicomponent and polydisperse hard-sphere mixtures from a density functional theory

    Article • The Journal of Chemical Physics, July 2004, American Institute of Physics

    Dr. Yang-Xin Yu

  78. Density-functional theory of spherical electric double layers and ζ potentials of colloidal particles in restricted-primitive-model electrolyte solutions

    Article • The Journal of Chemical Physics, April 2004, American Institute of Physics

    Dr. Yang-Xin Yu

  79. Density functional study of the adsorption and separation of hydrogen in single-walled carbon nanotube

    Article • International Journal of Hydrogen Energy, April 2004, Elsevier

    Dr. Yang-Xin Yu

  80. A modified fundamental measure theory for spherical particles in microchannels

    Article • The Journal of Chemical Physics, July 2003, American Institute of Physics

    Dr. Yang-Xin Yu

  81. Density functional study of hydrogen adsorption at low temperatures

    Article • The Journal of Chemical Physics, July 2003, American Institute of Physics

    Dr. Yang-Xin Yu

  82. Prediction of solid–liquid equilibria in mixed electrolyte aqueous solution by the modified mean spherical approximation

    Article • Fluid Phase Equilibria, April 2003, Elsevier

    Dr. Yang-Xin Yu

  83. Extended test-particle method for predicting the inter- and intramolecular correlation functions of polymeric fluids

    Article • The Journal of Chemical Physics, February 2003, American Institute of Physics

    Dr. Yang-Xin Yu

  84. Structures of hard-sphere fluids from a modified fundamental-measure theory

    Article • The Journal of Chemical Physics, December 2002, American Institute of Physics

    Dr. Yang-Xin Yu

  85. Density functional theory for inhomogeneous mixtures of polymeric fluids

    Article • The Journal of Chemical Physics, August 2002, American Institute of Physics

    Dr. Yang-Xin Yu

  86. A fundamental-measure theory for inhomogeneous associating fluids

    Article • The Journal of Chemical Physics, April 2002, American Institute of Physics

    Dr. Yang-Xin Yu

  87. Simulation for separation of hydrogen and carbon monoxide by adsorption on single-walled carbon nanotubes

    Article • Fluid Phase Equilibria, March 2002, Elsevier

    Dr. Yang-Xin Yu

  88. Article • International Journal of Thermophysics, January 2002, Springer Science + Business Media

    Dr. Yang-Xin Yu

  89. Boiling points for five binary systems of sulfolane with aromatic hydrocarbons at 101.33 kPa

    Article • Fluid Phase Equilibria, November 2001, Elsevier

    Dr. Yang-Xin Yu

  90. Simulation study of hydrogen storage in single walled carbon nanotubes

    Article • International Journal of Hydrogen Energy, July 2001, Elsevier

    Dr. Yang-Xin Yu

  91. Self-diffusion in a fluid of square-well spheres

    Article • Physical Chemistry Chemical Physics, January 2001, Royal Society of Chemistry

    Dr. Yang-Xin Yu

  92. Surface tension for aqueous electrolyte solutions by the modified mean spherical approximation

    Article • Fluid Phase Equilibria, August 2000, Elsevier

    Dr. Yang-Xin Yu

  93. Isobaric Vapor−Liquid Equilibria and Excess Volumes for the Binary Mixtures Water + Sulfolane, Water + Tetraethylene Glycol, and Benzene + Tetraethylene Glycol

    Article • Journal of Chemical & Engineering Data, May 2000, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  94. Solubility of Sodium Dimethyl Isophthalate-5-sulfonate in Water and in Water + Methanol Containing Sodium Sulfate

    Article • Journal of Chemical & Engineering Data, February 2000, American Chemical Society (ACS)

    Dr. Yang-Xin Yu

  95. Excess molar volumes of sulfolane in binary mixtures with six aromatic hydrocarbons at 298.15 K

    Article • Fluid Phase Equilibria, June 1998, Elsevier

    Dr. Yang-Xin Yu

  96. High pressure liquid–liquid equilibria at 8 MPa for water–2-butanol–C4-hydrocarbon(n-butane+trans-2-butene+cis-2-butene) system

    Article • Fluid Phase Equilibria, January 1998, Elsevier

    Dr. Yang-Xin Yu

  97. Modification and application of the mean spherical approximation method

    Article • Fluid Phase Equilibria, May 1993, Elsevier

    Dr. Yang-Xin Yu